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

• ChemBase编号: 541149
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CNC(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)NCC1CCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-16-5-2-3-6-17(16)23-19(14)13-25-10-8-15(12-25)11-21-20(26)18-7-4-9-22-24-18/h2-7,9,15,23H,8,10-13H2,1H3,(H,21,26)
• InChIKey: RVQJZVBDHSGQJQ-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)pyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridazine-3-carboxamide
• 别名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5029684
• LogD (pH = 7.4): 0.1763543
• Log P: 1.5770227
• 摩尔折射率: 103.5546 cm^3
• 极化性: 39.798225 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.06
• LOG S: -2.65
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5