N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 838291
• 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)cn(nc1)C(C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H22N4O/c1-13(2)23-12-16(10-21-23)19(24)22(17-4-5-17)11-14-3-6-18-15(9-14)7-8-20-18/h3,6-10,12-13,17,20H,4-5,11H2,1-2H3
• InChIKey: OAWQDTIVYSLZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-isopropylpyrazole-4-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7612689
• LogD (pH = 7.4): 2.7612808
• Log P: 2.761281
• 摩尔折射率: 105.9109 cm^3
• 极化性: 36.856586 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.05
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5