N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 532948
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CNC(=O)c2ncn[nH]2)CC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1CCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-14-4-2-3-5-15(14)22-16(12)10-24-7-6-13(9-24)8-19-18(25)17-20-11-21-23-17/h2-5,11,13,22H,6-10H2,1H3,(H,19,25)(H,20,21,23)
• InChIKey: YZALDFDBHAULQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0803065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1947081
• LogD (pH = 7.4): -0.56225264
• Log P: -0.5134533
• 摩尔折射率: 98.5589 cm^3
• 极化性: 37.502777 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.48
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5