5-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 578919
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c12c(nn(c1CCN(C2)CC1=Cc2c(OC1)ccc(c2)Cl)C)C(=O)N
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCc2c(C1)c(nn2C)C(=O)N
• InChI: InChI=1S/C18H19ClN4O2/c1-22-15-4-5-23(9-14(15)17(21-22)18(20)24)8-11-6-12-7-13(19)2-3-16(12)25-10-11/h2-3,6-7H,4-5,8-10H2,1H3,(H2,20,24)
• InChIKey: YMHPTCJCUGSFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-chloro-2H-chromen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.652091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22073832
• LogD (pH = 7.4): 1.4676384
• Log P: 1.5721108
• 摩尔折射率: 109.5026 cm^3
• 极化性: 36.607643 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3