2-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-4-(propan-2-yl)morpholine

• ChemBase编号: 466967
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1c(n(nc1C1CCCC1)CCCC)CC1CN(C(C)C)CCO1
• Canonical SMILES: CCCCn1nc(nc1CC1OCCN(C1)C(C)C)C1CCCC1
• InChI: InChI=1S/C19H34N4O/c1-4-5-10-23-18(20-19(21-23)16-8-6-7-9-16)13-17-14-22(15(2)3)11-12-24-17/h15-17H,4-14H2,1-3H3
• InChIKey: WGHMTYWCYZFFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-4-(propan-2-yl)morpholine
• IUPAC传统名: 2-[(2-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)methyl]-4-isopropylmorpholine
• 别名: 2-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-4-isopropylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2158434
• LogD (pH = 7.4): 3.6456277
• Log P: 3.8216085
• 摩尔折射率: 109.7159 cm^3
• 极化性: 38.080196 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.42
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7