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

• ChemBase编号: 421070
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(CN(C(=O)CCn2ncc(c2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCn1ncc(c1)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)17-13-21(8-6-19(25)23(17)12-16-4-5-16)18(24)7-9-22-11-15(3)10-20-22/h10-11,14,16-17H,4-9,12-13H2,1-3H3
• InChIKey: BKHYHFAXPLDWAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5383373
• LogD (pH = 7.4): 1.5384594
• Log P: 1.538461
• 摩尔折射率: 108.1892 cm^3
• 极化性: 37.493923 Å^3
• 极化表面积: 58.44 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: 2.01
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6