N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 607066
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H22N4O/c1-2-3-15-11-18(22-21-15)19(24)23(16-5-6-16)12-13-4-7-17-14(10-13)8-9-20-17/h4,7-11,16,20H,2-3,5-6,12H2,1H3,(H,21,22)
• InChIKey: FYKIWNYCMFQQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7600565
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.060554
• LogD (pH = 7.4): 3.058851
• Log P: 3.0606978
• 摩尔折射率: 95.2244 cm^3
• 极化性: 36.85872 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.19
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 6