1-(cyclopropylmethyl)-5-(5-methylthiophene-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 410948
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c12c(nn(c1CCN(C(=O)c1sc(cc1)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H25N5O2S/c1-15-5-8-20(31-15)23(30)27-11-9-19-18(14-27)21(26-28(19)13-16-6-7-16)22(29)25-12-17-4-2-3-10-24-17/h2-5,8,10,16H,6-7,9,11-14H2,1H3,(H,25,29)
• InChIKey: PLOUIYHCYNEXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(5-methylthiophene-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(5-methylthiophene-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(5-methyl-2-thienyl)carbonyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.524549
• LogD (pH = 7.4): 2.5422869
• Log P: 2.5425184
• 摩尔折射率: 131.1681 cm^3
• 极化性: 44.7564 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6