1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 488107
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(C(=O)NCC2(Cn3c(ncc3)C)CC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H19N5O2/c1-11-16-7-8-20(11)10-15(5-6-15)9-17-14(22)12-3-4-13(21)19(2)18-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,22)
• InChIKey: QXVJAPXLOSWYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.774235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1113468
• LogD (pH = 7.4): -0.3423515
• Log P: -0.09899333
• 摩尔折射率: 82.0516 cm^3
• 极化性: 30.653067 Å^3
• 极化表面积: 79.59 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: 1
• Log P: -1.25
• LOG S: -1.64
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5