5-benzyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 404575
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1ccccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C23H27N5OS/c1-26(13-19-15-30-16-24-19)23(29)22-20-14-27(11-17-5-3-2-4-6-17)10-9-21(20)28(25-22)12-18-7-8-18/h2-6,15-16,18H,7-14H2,1H3
• InChIKey: IWZJUBADLIRZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0423521
• LogD (pH = 7.4): 2.5216715
• Log P: 2.7273216
• 摩尔折射率: 131.1548 cm^3
• 极化性: 45.26142 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7