N-{2-methoxy-6-[2-(pyrrolidin-1-yl)ethyl]phenyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 354885
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1Cc2c(n[nH]c2)CC1)Nc1c(CCN2CCCC2)cccc1OC
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCc2c(C1)c[nH]n2)CCN1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-27-18-6-4-5-15(7-11-24-9-2-3-10-24)19(18)22-20(26)25-12-8-17-16(14-25)13-21-23-17/h4-6,13H,2-3,7-12,14H2,1H3,(H,21,23)(H,22,26)
• InChIKey: UNVJKJSMTMIXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-6-[2-(pyrrolidin-1-yl)ethyl]phenyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-{2-methoxy-6-[2-(pyrrolidin-1-yl)ethyl]phenyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.874009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1285223
• LogD (pH = 7.4): 0.57497317
• Log P: 1.901316
• 摩尔折射率: 107.7248 cm^3
• 极化性: 39.987385 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5