1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropan-1-amine

• ChemBase编号: 694097
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(CC2)N)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1(N)CC1)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c24-23(12-13-23)22(28)27-14-11-19-18(15-27)21(26-25-19)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20H,11-15,24H2,(H,25,26)
• InChIKey: PBJFUZVVXRMQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropan-1-amine
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropan-1-amine
• 别名: (1-{[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}cyclopropyl)amine

理论计算性质

JChem

• Acid pKa: 14.056059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.008625903
• LogD (pH = 7.4): 1.6689067
• Log P: 2.5889912
• 摩尔折射率: 110.4504 cm^3
• 极化性: 42.25081 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4