1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 646660
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCc1nncn1C
• InChI: InChI=1S/C20H27N5O/c1-23-15-21-22-19(23)7-8-20(26)25-10-4-9-24(11-12-25)18-13-16-5-2-3-6-17(16)14-18/h2-3,5-6,15,18H,4,7-14H2,1H3
• InChIKey: YFWGOWZNVNXUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2825375
• LogD (pH = 7.4): -0.570192
• Log P: 0.7262064
• 摩尔折射率: 104.3382 cm^3
• 极化性: 38.99557 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4