N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 455785
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1(Cn2nc(cc2C)C)CC1)C)C
• Canonical SMILES: O=C(NCC1(CC1)Cn1nc(cc1C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H29N5O/c1-13-10-14(2)24(21-13)12-19(8-9-19)11-20-18(25)7-6-17-15(3)22-23(5)16(17)4/h10H,6-9,11-12H2,1-5H3,(H,20,25)
• InChIKey: PEKMXFNOSHNMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.645107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3539655
• LogD (pH = 7.4): 1.3594391
• Log P: 1.3595092
• 摩尔折射率: 121.8862 cm^3
• 极化性: 37.56158 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.97
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7