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

• ChemBase编号: 374384
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)OC)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccnc1OC)CC1CC1
• InChI: InChI=1S/C20H25N5O3/c1-3-21-18(26)17-15-12-24(20(27)14-5-4-9-22-19(14)28-2)10-8-16(15)25(23-17)11-13-6-7-13/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,21,26)
• InChIKey: YQXXYMYDORKKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-(2-methoxypyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-(2-methoxypyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-methoxy-3-pyridinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9713611
• LogD (pH = 7.4): 0.9714244
• Log P: 0.97142535
• 摩尔折射率: 116.6568 cm^3
• 极化性: 39.11817 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.41
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4