N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazine-3-carboxamide

• ChemBase编号: 452173
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1nnccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)c1cccnn1
• InChI: InChI=1S/C16H17N3O/c1-19(16(20)14-9-5-11-17-18-14)15-10-4-7-12-6-2-3-8-13(12)15/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3
• InChIKey: NCLPLWWSIYBLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazine-3-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1729107
• LogD (pH = 7.4): 2.1729121
• Log P: 2.1729121
• 摩尔折射率: 79.0586 cm^3
• 极化性: 29.374426 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.16
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2