N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 716274
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2[nH]c3c(c2)cccc3)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-13-8-18(23-22-13)19(25)20-10-14-6-7-24(11-14)12-16-9-15-4-2-3-5-17(15)21-16/h2-5,8-9,14,21H,6-7,10-12H2,1H3,(H,20,25)(H,22,23)
• InChIKey: UEYSFZSIVVICEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.90079
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7453852
• LogD (pH = 7.4): -0.022537792
• Log P: 1.0241452
• 摩尔折射率: 99.3354 cm^3
• 极化性: 38.38508 Å^3
• 极化表面积: 76.81 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: 3
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.24
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5