4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 519972
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(CN(C(=O)CCc2c([nH]nc2C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H32N4O2/c1-13(2)18-12-23(10-9-20(26)24(18)11-16-5-6-16)19(25)8-7-17-14(3)21-22-15(17)4/h13,16,18H,5-12H2,1-4H3,(H,21,22)
• InChIKey: RISZJGWHDZWGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5961885
• LogD (pH = 7.4): 1.5995725
• Log P: 1.5996159
• 摩尔折射率: 102.7978 cm^3
• 极化性: 39.250465 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6