1-(cyclopropylmethyl)-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 630232
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C19H29N5O/c1-14(2)17-13-23(8-4-7-22(17)12-15-5-6-15)19(25)16-11-20-24-10-9-21(3)18(16)24/h9-11,14-15,17H,4-8,12-13H2,1-3H3
• InChIKey: IUGWDGMRSRXFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepane
• 别名: 7-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99567115
• LogD (pH = 7.4): 0.33067766
• Log P: 2.375061
• 摩尔折射率: 109.795 cm^3
• 极化性: 37.75528 Å^3
• 极化表面积: 45.78 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.01
• 极化表面积: 45.78 Å^2
• 可自由旋转的化学键: 4