methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 505622
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ncccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C23H29N5OS/c1-18-8-3-4-9-19(18)17-30-23-26-25-22(28(23)15-21-11-7-13-29-21)16-27(2)14-20-10-5-6-12-24-20/h3-6,8-10,12,21H,7,11,13-17H2,1-2H3
• InChIKey: QBZUVGPMVHVLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4627085
• LogD (pH = 7.4): 3.584215
• Log P: 3.5860088
• 摩尔折射率: 124.1188 cm^3
• 极化性: 47.36895 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.34
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9