1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 864553
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H25N5O/c1-11(2)15-9-16(23(4)22-15)18(24)19-10-17-20-12(3)13-7-5-6-8-14(13)21-17/h9,11H,5-8,10H2,1-4H3,(H,19,24)
• InChIKey: VSYNAMOWIHOCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.170635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3567448
• LogD (pH = 7.4): 2.356954
• Log P: 2.356957
• 摩尔折射率: 105.0444 cm^3
• 极化性: 35.081398 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.57
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4