N-cyclopropyl-5-methyl-1-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 571739
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O/c1-6-9-23-14(4)16(10-19-23)18(24)22(15-7-8-15)11-17-12(2)20-21(5)13(17)3/h10,15H,6-9,11H2,1-5H3
• InChIKey: LDDHIGSWOTXGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-1-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-1-propyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: N-cyclopropyl-5-methyl-1-propyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7247043
• LogD (pH = 7.4): 1.7267925
• Log P: 1.7268192
• 摩尔折射率: 118.7239 cm^3
• 极化性: 35.51288 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.75
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6