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

• ChemBase编号: 416900
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N6O/c25-18(16-6-3-8-20-23-16)19-10-13-7-9-24(11-13)12-17-21-14-4-1-2-5-15(14)22-17/h1-6,8,13H,7,9-12H2,(H,19,25)(H,21,22)
• InChIKey: PBPLREYQSNAPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}pyridazine-3-carboxamide
• IUPAC传统名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}pyridazine-3-carboxamide
• 别名: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.477095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4186498
• LogD (pH = 7.4): 0.13715963
• Log P: 0.4042628
• 摩尔折射率: 95.7869 cm^3
• 极化性: 37.138836 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.19
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5