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

• ChemBase编号: 621233
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-23-7-4-17-16(12-23)18(22-21-17)19(25)24(11-15-5-8-26-13-15)10-14-3-2-6-20-9-14/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,21,22)
• InChIKey: PJURDYWNLKNJDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0017517613
• LogD (pH = 7.4): 1.4769775
• Log P: 1.6455733
• 摩尔折射率: 104.2595 cm^3
• 极化性: 38.686665 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.79
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5