1-(cyclopropylmethyl)-4-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 565435
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: N1(C(CN(CCn2nccc2C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)CCn1nccc1C)C
• InChI: InChI=1S/C18H32N4/c1-15(2)18-14-20(11-12-22-16(3)7-8-19-22)9-4-10-21(18)13-17-5-6-17/h7-8,15,17-18H,4-6,9-14H2,1-3H3
• InChIKey: YSLNTUYISORDQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4782635
• LogD (pH = 7.4): -0.50126153
• Log P: 2.6110384
• 摩尔折射率: 104.4021 cm^3
• 极化性: 36.210537 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.18
• LOG S: -3.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6