N-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}pyridazine-3-carboxamide

• ChemBase编号: 836245
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(CNC(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)NCC1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(19-6-3-9-22-24-19)21-13-15-7-10-25(11-8-15)14-17-12-16-4-1-2-5-18(16)23-17/h1-6,9,12,15,23H,7-8,10-11,13-14H2,(H,21,26)
• InChIKey: QMFSUFXOWWBJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}pyridazine-3-carboxamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}pyridazine-3-carboxamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4726204
• LogD (pH = 7.4): 0.2629207
• Log P: 1.4666132
• 摩尔折射率: 103.2132 cm^3
• 极化性: 39.877132 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: 1.03
• LOG S: -2.63
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5