1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 863012
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H27N5/c1-4-8-24-15-18(17(3)21-24)14-22-9-5-10-23(12-11-22)19-6-7-20-13-16(19)2/h4,6-7,13,15H,1,5,8-12,14H2,2-3H3
• InChIKey: HBDNMABKUMGMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3643786
• LogD (pH = 7.4): 0.46867397
• Log P: 2.299071
• 摩尔折射率: 111.5566 cm^3
• 极化性: 37.62926 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5